CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3D	¹A_1g
1	2	no	D3H	¹A₁^'

Conformer 1 (D3D)

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Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-79.336058
Energy at 298.15K	-79.342000
HF Energy	-79.336058
Nuclear repulsion energy	42.147915

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A_1g	3078	2944	0.00	185.10	0.01	0.02
2	A_1g	1463	1399	0.00	9.40	0.72	0.84
3	A_1g	999	956	0.00	8.00	0.29	0.45
4	A_1u	309	295	0.00	0.00	0.00	0.00
5	A_2u	3078	2945	43.73	0.00	0.00	0.00
6	A_2u	1470	1406	9.77	0.00	0.00	0.00
7	E_g	3135	2999	0.00	119.03	0.75	0.86
7	E_g	3135	2999	0.00	119.04	0.75	0.86
8	E_g	1573	1505	0.00	46.03	0.75	0.86
8	E_g	1573	1505	0.00	46.03	0.75	0.86
9	E_g	1258	1203	0.00	3.57	0.75	0.86
9	E_g	1258	1203	0.00	3.57	0.75	0.86
10	E_u	3162	3025	51.55	0.00	0.00	0.00
10	E_u	3162	3025	51.55	0.00	0.00	0.00
11	E_u	1573	1505	14.03	0.00	0.00	0.00
11	E_u	1573	1505	14.03	0.00	0.00	0.00
12	E_u	864	827	9.96	0.00	0.00	0.00
12	E_u	864	827	9.96	0.00	0.00	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16762.5 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 16036.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B1B95/3-21G

A	B	C
2.67366	0.66392	0.66392

See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/3-21G

Point Group is D_3d

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.768
C2	0.000	0.000	-0.768
H3	0.000	1.021	1.157
H4	-0.884	-0.511	1.157
H5	0.884	-0.511	1.157
H6	0.000	-1.021	-1.157
H7	-0.884	0.511	-1.157
H8	0.884	0.511	-1.157

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5352	1.0929	1.0929	1.0929	2.1789	2.1789	2.1789
C2	1.5352		2.1789	2.1789	2.1789	1.0929	1.0929	1.0929
H3	1.0929	2.1789		1.7686	1.7686	3.0866	2.5296	2.5296
H4	1.0929	2.1789	1.7686		1.7686	2.5296	2.5296	3.0866
H5	1.0929	2.1789	1.7686	1.7686		2.5296	3.0866	2.5296
H6	2.1789	1.0929	3.0866	2.5296	2.5296		1.7686	1.7686
H7	2.1789	1.0929	2.5296	2.5296	3.0866	1.7686		1.7686
H8	2.1789	1.0929	2.5296	3.0866	2.5296	1.7686	1.7686

picture of Ethane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.881	C1	C2	H7	110.881
C1	C2	H8	110.881	C2	C1	H3	110.881
C2	C1	H4	110.881	C2	C1	H5	110.881
H3	C1	H4	108.025	H3	C1	H5	108.025
H4	C1	H5	108.025	H6	C2	H7	108.025
H6	C2	H8	108.025	H7	C2	H8	108.025

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.620
2	C	-0.620
3	H	0.207
4	H	0.207
5	H	0.207
6	H	0.207
7	H	0.207
8	H	0.207

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.682	0.000	0.000
y	0.000	-14.682	0.000
z	0.000	0.000	-15.078

Traceless
	x	y	z
x	0.198	0.000	0.000
y	0.000	0.198	0.000
z	0.000	0.000	-0.396

Polar
3z²-r²	-0.792
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	3.120	0.000	0.000
y	0.000	3.120	0.000
z	0.000	0.000	3.332

<r²> (average value of r²) Å²

<r²>	30.613
(<r²>)^1/2	5.533

Conformer 2 (D3H)

Jump to S1C1

Energy calculated at B1B95/3-21G

	hartrees
Energy at 0K	-79.331711
Energy at 298.15K
HF Energy	-79.331711
Nuclear repulsion energy	41.985212

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B1B95/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3095	2961	0.00
2	A₁'	1489	1424	0.00
3	A₁'	990	947	0.00
4	A₁"	296i	283i	0.00
5	A₂"	3088	2955	45.98
6	A₂"	1468	1405	9.70
7	E'	3171	3033	43.21
7	E'	3171	3033	43.21
8	E'	1585	1516	16.01
8	E'	1585	1516	16.00
9	E'	942	902	9.80
9	E'	942	902	9.80
10	E"	3148	3012	0.00
10	E"	3148	3012	0.00
11	E"	1573	1505	0.00
11	E"	1573	1505	0.00
12	E"	1212	1159	0.00
12	E"	1212	1159	0.00

Unscaled Zero Point Vibrational Energy (zpe) 16547.3 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 15830.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B1B95/3-21G

A	B	C
2.69444	0.65285	0.65285

See section I.F.4 to change rotational constant units

Geometric Data calculated at B1B95/3-21G

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.774
C2	0.000	0.000	-0.774
H3	0.000	1.017	1.171
H4	-0.881	-0.509	1.171
H5	0.881	-0.509	1.171
H6	0.000	1.017	-1.171
H7	0.881	-0.509	-1.171
H8	-0.881	-0.509	-1.171

Atom - Atom Distances (Å)

	C1	C2	H3	H4	H5	H6	H7	H8
C1		1.5490	1.0919	1.0919	1.0919	2.1957	2.1957	2.1957
C2	1.5490		2.1957	2.1957	2.1957	1.0919	1.0919	1.0919
H3	1.0919	2.1957		1.7618	1.7618	2.3428	2.9314	2.9314
H4	1.0919	2.1957	1.7618		1.7618	2.9314	2.9314	2.3428
H5	1.0919	2.1957	1.7618	1.7618		2.9314	2.3428	2.9314
H6	2.1957	1.0919	2.3428	2.9314	2.9314		1.7618	1.7618
H7	2.1957	1.0919	2.9314	2.9314	2.3428	1.7618		1.7618
H8	2.1957	1.0919	2.9314	2.3428	2.9314	1.7618	1.7618

picture of Ethane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	111.318	C1	C2	H7	111.318
C1	C2	H8	111.318	C2	C1	H3	111.318
C2	C1	H4	111.318	C2	C1	H5	111.318
H3	C1	H4	107.563	H3	C1	H5	107.563
H4	C1	H5	107.563	H6	C2	H7	107.563
H6	C2	H8	107.563	H7	C2	H8	107.563

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.629
2	C	-0.629
3	H	0.210
4	H	0.210
5	H	0.210
6	H	0.210
7	H	0.210
8	H	0.210

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-14.667	0.000	0.000
y	0.000	-14.667	0.000
z	0.000	0.000	-14.975

Traceless
	x	y	z
x	0.154	0.000	0.000
y	0.000	0.154	0.000
z	0.000	0.000	-0.308

Polar
3z²-r²	-0.615
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	3.051	0.000	0.000
y	0.000	3.051	0.000
z	0.000	0.000	3.284

<r²> (average value of r²) Å²

<r²>	30.864
(<r²>)^1/2	5.556

All results from a given calculation for C₂H₆ (Ethane)

using model chemistry: B1B95/3-21G

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C2H6 (Ethane)

using model chemistry: B1B95/3-21G

States and conformations

Conformer 1 (D3D)

Conformer 2 (D3H)

All results from a given calculation for C₂H₆ (Ethane)